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	hartrees
Energy at 0K	-996.115795
Energy at 298.15K	-996.116997
HF Energy	-996.115795
Nuclear repulsion energy	235.155801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	759	727	228.82
2	A'	714	684	130.55
3	A'	373	358	6.84
4	A'	303	290	8.00
5	A"	676	647	147.27
6	A"	251	240	0.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.541	0.157	0.000
S2	-1.149	0.976	0.000
F3	0.541	-1.007	1.186
F4	0.541	-1.007	-1.186

	S1	S2	F3	F4
S1		1.8780	1.6617	1.6617
S2	1.8780		2.8626	2.8626
F3	1.6617	2.8626		2.3728
F4	1.6617	2.8626	2.3728

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
S2	S1	F3	107.790		S2	S1	F4	107.790
F3	S1	F4	91.116

All results from a given calculation for S₂F₂ (Thio-thionyl fluoride)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	S	0.884
2	S	-0.078
3	F	-0.403
4	F	-0.403

	x	y	z	Total
	0.398	1.360	0.000	1.417
CHELPG
AIM
ESP

	x	y	z
x	7.408	-1.888	0.000
y	-1.888	6.761	0.000
z	0.000	0.000	5.754

<r²>	112.610
(<r²>)^1/2	10.612

All results from a given calculation for S2F2 (Thio-thionyl fluoride)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for S₂F₂ (Thio-thionyl fluoride)